CID 489220

Gl047296

Structural Information

Molecular Formula
C32H31N9O4
SMILES
C1C2=C(C=CC(=C2)C(=O)NC3=CC4=C(C=C3)NC(=C4)C(=O)NCCN)N=C1C(=O)NC5=CC6=C(C=C5)N=C(C6)C(=O)NCCN
InChI
InChI=1S/C32H31N9O4/c33-7-9-35-30(43)26-15-19-12-21(2-5-24(19)39-26)37-29(42)17-1-4-23-18(11-17)14-28(41-23)32(45)38-22-3-6-25-20(13-22)16-27(40-25)31(44)36-10-8-34/h1-6,11-13,15,39H,7-10,14,16,33-34H2,(H,35,43)(H,36,44)(H,37,42)(H,38,45)
InChIKey
HGEYFQHYLOKZEC-UHFFFAOYSA-N
Compound name
5-N-[2-(2-aminoethylcarbamoyl)-1H-indol-5-yl]-2-N-[2-(2-aminoethylcarbamoyl)-3H-indol-5-yl]-3H-indole-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.2499 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.25718 235.5
[M+Na]+ 628.23912 242.9
[M-H]- 604.24262 234.1
[M+NH4]+ 623.28372 239.6
[M+K]+ 644.21306 246.7
[M+H-H2O]+ 588.24716 213.4
[M+HCOO]- 650.24810 240.7
[M+CH3COO]- 664.26375 244.2
[M+Na-2H]- 626.22457 248.4
[M]+ 605.24935 270.7
[M]- 605.25045 270.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.